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Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at HSEh1PBE/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.093 -0.437 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.973 -0.104 1 2
F2 Fluorine diatomic rFF 1.412   1.378 -0.034 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.563 -0.033 1 2
C2H2O2 Ethanedial rCH 1.132   1.107 -0.025 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.304 -0.025 1 4
LiOH lithium hydroxide rOH 0.969   0.947 -0.022 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.086 -0.019 1 7
HOCl hypochlorous acid rClO 1.697 ±0.001 1.679 -0.019 1 3
HNO3 Nitric acid rNO 1.406   1.388 -0.018 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.453 -0.018 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.286 -0.016 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 1.978 -0.016 1 2
O2 Oxygen diatomic rO=O 1.208   1.193 -0.015 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.014 1 2
CaO Calcium monoxide rOCa 1.822   1.808 -0.014 1 2
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
NO+ nitric oxide cation rN=O 1.066   1.053 -0.012 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.724 -0.012 1 2
CN Cyano radical rC#N 1.172   1.160 -0.012 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.400 -0.011 1 2
PN Phosphorus mononitride rP#N 1.491   1.479 -0.011 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.309 -0.011 1 2
H2CS Thioformaldehyde rC=S 1.611   1.600 -0.011 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.742 -0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.525 -0.011 1 2
TeO Tellurium monoxide rO=Te 1.825   1.814 -0.011 1 2
CH3CH2CHO Propanal rCC 1.509   1.498 -0.011 2 3
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.521 -0.010 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.505 -0.010 5 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.963 -0.010 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.243 -0.010 1 2
OCSe Carbonyl selenide rC=O 1.159   1.149 -0.010 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 1.983 -0.009 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.499 -0.009 1 2
CH3CH2CHO Propanal rCC 1.523   1.514 -0.009 1 2
C8H8 cubane rCH 1.097   1.088 -0.009 1 9
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.106 -0.009 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.415 -0.009 1 2
N2 Nitrogen diatomic rN#N 1.098   1.089 -0.009 1 2
LiOH lithium hydroxide rLiO 1.582   1.573 -0.009 1 2
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.545 -0.008 1 2
C2H2O2 Ethanedial rCC 1.526   1.518 -0.008 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.217 -0.008 1 2
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.008 2 6
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.153 -0.007 2 3
PS phosphorus sulfide rP=S 1.900   1.893 -0.007 1 2
As4 Arsenic tetramer rAsAs 2.435   2.428 -0.007 1 2
CH3CH2OH Ethanol rCH 1.098   1.091 -0.007 1 6
CF Fluoromethylidyne rCF 1.276   1.269 -0.007 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.008 -0.007 1 2
HS+ sulfur monohydride cation rSH 1.374   1.368 -0.007 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.151 -0.006 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.601 -0.006 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.286 -0.006 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.936 -0.006 1 2
C2H2 Acetylene rC#C 1.203   1.197 -0.006 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.885 -0.006 1 2
CH2CO Ketene rC=O 1.162   1.156 -0.006 2 3
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.623 -0.006 1 2
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
HOI Hypoiodous acid rOH 0.967 ±0.008 0.962 -0.005 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.606 -0.005 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.772 -0.005 1 4
ICl Iodine monochloride rClI 2.321 ±0.000 2.316 -0.005 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.635 -0.005 1 2
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
C4H8O2 Ethyl acetate rCO 1.345   1.341 -0.004 2 3
H2CSe Selenoformaldehyde rHC 1.090   1.086 -0.004 1 3
BO boron monoxide rB=O 1.205   1.200 -0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.497 -0.004 1 2
BrO Bromine monoxide rOBr 1.718   1.714 -0.004 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.672 -0.004 1 2
HeH+ Helium hydride cation rHHe 0.790   0.786 -0.004 1 2
CH2CO Ketene rCH 1.083   1.079 -0.004 1 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.471 -0.004 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.764 -0.003 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.263 -0.003 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.644 -0.003 1 2
SF Monosulfur monofluoride rSF 1.599   1.596 -0.003 1 2
CH3CH2CHO Propanal rCH 1.115   1.112 -0.003 3 10
LiCl lithium chloride rLiCl 2.021 ±0.000 2.018 -0.003 1 2
SSO Disulfur monoxide rS=S 1.884   1.881 -0.003 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.090 -0.003 4 8
SSO Disulfur monoxide rS=O 1.456   1.453 -0.003 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.532 -0.003 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.326 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
CH3CHO Acetaldehyde rCH 1.114   1.111 -0.003 1 4
CH3I methyl iodide rCI 2.136 ±0.002 2.133 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.092 -0.002 4 10
CI4 tetraiodomethane rCI 2.157 ±0.010 2.155 -0.002 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.460 -0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.088 -0.002 2 5
I2 Iodine diatomic rII 2.665   2.663 -0.002 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.757 -0.002 1 2
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
S2 Sulfur diatomic rS=S 1.889   1.887 -0.002 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.693 -0.002 1 3
C4H8O2 Ethyl acetate rC=O 1.203   1.202 -0.001 2 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.257 -0.001 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.508 -0.001 1 2
IF Iodine monofluoride rFI 1.910   1.908 -0.001 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.708 -0.001 1 3
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
SO Sulfur monoxide rS=O 1.481   1.480 -0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.090 -0.001 2 5
GeO Germanium monoxide rOGe 1.625   1.624 -0.001 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.084 -0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.493 0.000 2 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.925 0.000 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.099 0.000 2 6
H2O Water rOH 0.958 ±0.000 0.958 0.000 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.136 0.000 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.091 0.000 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.084 0.000 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.934 0.000 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.564 0.001 1 2
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
OH Hydroxyl radical rOH 0.970   0.971 0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.093 0.001 3 6
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.167 0.001 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.470 0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.931 0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
C2H5I Ethyl iodide rHC 1.093   1.094 0.001 2 6
C3H4 cyclopropene rCH 1.088   1.090 0.002 1 6
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.352 0.002 1 4
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.346 0.002 2 3
LiI Lithium Iodide rLiI 2.392 ±0.000 2.394 0.002 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.003 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.580 0.003 1 5
HI Hydrogen iodide rHI 1.609 ±0.000 1.612 0.003 1 2
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
IO Iodine monoxide rIO 1.868 ±0.004 1.871 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.095 0.003 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.597 0.003 1 2
CH3CH2OH Ethanol rCH 1.088   1.091 0.003 1 5
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.635 0.003 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.278 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
CH3CHS Thioacetaldehyde rCH 1.089   1.093 0.004 1 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.080 0.004 1 3
HS- mercapto anion rSH 1.343   1.347 0.004 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.332 0.004 1 3
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.436 0.004 1 2
CH Methylidyne rCH 1.120   1.124 0.004 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.484 0.004 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.529 0.004 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.859 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.089 0.004 2 4
SiH3Cl chlorosilane rSiCl 2.051   2.055 0.004 1 2
SiH3F monofluorosilane rSiH 1.476   1.481 0.005 1 3
SiH3Cl chlorosilane rSiH 1.475   1.480 0.005 1 3
TeH Telluryl radical rHTe 1.656 ±0.000 1.661 0.005 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.651 0.005 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.320 0.005 1 2
Br2 Bromine diatomic rBrBr 2.281   2.286 0.005 1 2
PH phosphorus monohydride rPH 1.422   1.428 0.006 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.099 0.006 1 3
SiH3F monofluorosilane rSiF 1.595   1.600 0.006 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.420 0.006 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.661 0.006 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.658 0.006 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.437 0.006 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.177 0.006 1 2
PF2 Phosphorus difluoride rPF 1.579   1.586 0.006 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
HBr+ hydrogen bromide cation rHBr 1.448   1.455 0.007 1 2
H2Se Hydrogen selenide rSeH 1.460   1.467 0.007 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.069 0.008 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.429 0.008 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.066 0.008 1 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.092 0.008 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.543 0.009 1 2
C3O2 Carbon suboxide rC=O 1.146   1.155 0.009 2 4
SbH3 Stibine rSbH 1.700 ±0.000 1.710 0.010 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.555 0.010 1 4
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.945 0.010 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.664 0.010 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.985 0.010 1 2
SiH Silylidyne rSiH 1.520   1.531 0.011 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.522 0.011 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.471 0.011 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.175 0.012 1 2
SiH2F2 difluorosilane rSiH 1.462   1.473 0.012 1 4
CH3CH2OH Ethanol rCH 1.086   1.098 0.012 2 8
GeF Germanium monofluoride rFGe 1.745   1.757 0.012 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.602 0.012 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.743 0.012 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.285 0.013 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.080 0.013 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.788 0.014 1 2
MgH magnesium monohydride rMgH 1.730   1.744 0.014 1 2
GeH germylidene rGeH 1.588   1.602 0.014 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.111 0.016 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.083 0.017 1 4
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.533 0.018 1 3
KH Potassium hydride rKH 2.243 ±0.001 2.261 0.018 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.557 0.020 1 2
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.376 0.024 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.322 0.027 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.561 0.031 1 2
NaLi lithium sodium rLiNa 2.889   2.931 0.042 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.132 0.052 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.505 0.057 5 6
C4H10O Methyl propyl ether rCH 1.099   1.399 0.300 1 2
218 molecules.